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ASINEX-ZINC00183928

 MMsINC code: MMs00087225
Type: Neutral
Formula: C15H15N3O5
SMILES:   O(C)c1cc(C(=O)NCc2ncccc2)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C15H15N3O5/c1-22-13-7-11(12(18(20)21)8-14(13)23-2)15(19)17-9-10-5-3-4-6-16-10/h3-8H,9H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.301 g/mol  logS: -3.08468  SlogP: 2.2034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456788  Sterimol/B1: 2.56734  Sterimol/B2: 3.52864  Sterimol/B3: 3.63409
  Sterimol/B4: 8.69492  Sterimol/L: 16.3659 
 
 Surface and Volume Properties
  Accessible surface: 561.775  Positive charged surface: 371.304  Negative charged surface: 190.471  Volume: 282.625
  Hydrophobic surface: 422.884  Hydrophilic surface: 138.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.